12/4/2023 0 Comments Molden export zmatrix![]() The non-radiative IC and ISC processes are fundamental concepts which play a decisive role in photochemistry and photobiology. ![]() 1.1.3 New features in S HARC Version 2.1.1ģ.2 Typical workflow for an ensemble of trajectoriesĤ.1.3 Detailed Description of the KeywordsĦ.3.5 Molpro input generator: molpro_input.pyĦ.4.3 Template file generator: molcas_input.pyĦ.4.5 QM/MM connection table file: Ħ.7.3 QM/MM force field file: Ħ.7.4 QM/MM connection table file: Ħ.8.4 QM/MM connection table file: Ħ.9.2 Template File Setup: wigner.py, setup_LVCparam.py, and create_LVCparam.pyĦ.11.4 QM/MM connection table file: ħ.1 Wigner Distribution Sampling: wigner.pyħ.2 Vibrational State Selected Sampling: state_selected.pyħ.3 A MBER Trajectory Sampling: amber_to_initconds.pyħ.4 S HARC Trajectory Sampling: sharctraj_to_initconds.pyħ.5 Setup of Initial Calculations: setup_init.pyħ.6.5 Specification of the initconds.excited file formatħ.9 Calculation of Absorption Spectra: spectrum.pyħ.12 Data Extractor for NetCDF: data_extractor_NetCDF.xħ.13 Data Converter for NetCDF: data_converter.xħ.14 Plotting the Extracted Data: make_gnuscript.pyħ.15 Ensemble Diagnostics Tool: diagnostics.pyħ.16 Calculation of Ensemble Populations: populations.pyħ.17 Calculation of Numbers of Hops: transition.pyħ.18 Fitting population data to kinetic models: make_fit.pyħ.19 Fitting population data to kinetic models: make_fitscript.pyħ.20 Estimating Errors of Fits: bootstrap.pyħ.21 Obtaining Special Geometries: crossing.pyħ.22 Internal Coordinates Analysis: geo.pyħ.23 Essential Dynamics Analysis: trajana_essdyn.pyħ.24 Normal Mode Analysis: trajana_nma.pyħ.25 General Data Analysis: data_collector.pyħ.26 Optimizations: orca_External and setup_orca_opt.pyħ.27 Single Point Calculations: setup_single_point.pyħ.28 Format Data from QM.out Files: QMout_print.pyħ.29 Diagonalization Helper: diagonalizer.xĨ.9.1 Excitation Selection with DiabatizationĨ.11.1 Nuclear gradient tensor transformation schemeĨ.11.2 Time derivative matrix transformation schemeĨ.13.2 Choices of momentum adjustment directionĨ.15 Fewest switches with time uncertaintyĨ.16.5 Quadratic chirp without Fourier transformĨ.18.1 Obtaining LVC parameters from ab initio dataĨ.21.1 Phase tracking of the transformation matrixĨ.21.2 Tracking of the phase of the MCH wave functionsĨ.23.1 Current state in MCH representationĨ.27 Selection of gradients and nonadiabatic couplingsĨ.31 Effective Nonadiabatic Coupling VectorĨ.33.1 Propagation using nonadiabatic couplingsĨ.33.2 Propagation using overlap matrices – Local diabatizationĨ.33.3 Propagation using overlap matrices – Norm-preserving interpolationĨ.34 Evaluation of Time Derivative Couplings and Curvature Approximation
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